Molecule

ID:67245

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrN₄
Molecular Mass
315.16794
Exact Mass
314.01670837
Charge
0
InChI
InChI=1S/C14H11BrN4/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,16H2,(H,17,18,19)
InChIKey
IZQHULBHKPGOAP-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)Nc1ncnc2c1cc(N)cc2
Isomeric Smiles
n1cnc(c2cc(ccc12)N)Nc1cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
16.60912
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.3573961
LogD (pH = 7.4)
3.3987188
Log P
3.3992724
Molar Refractivity
79.9234
Polarizability
30.589983
Polar Surface Area
63.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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